Crystal structure of C-terminal domain of MSK1 in complex with in covalently bound literature RSK2 inhibitor pyrrolopyrimidine cyanoacrylamide compound 25 (co-crystal)

Crystal structure of C-terminal domain of MSK1 in complex with in covalently bound literature RSK2 inhibitor pyrrolopyrimidine cyanoacrylamide compound 25 (co-crystal) Descriptor: (E)-3-(3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl)-2-cyanoacrylamide bound form, OXAMIC ACID, Ribosomal protein S6 kinase alpha-5 Authors: Yano, J.K, Abendroth, J, Hall, A. Deposit date: 2022-04-14 Release date: 2022-08-31 Last modified: 2024-10-30 Method: X-RAY DIFFRACTION (2.6 Å) Cite: Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1. Acs Med.Chem.Lett., 13, 2022

本数据集为MSK1的C端结构域与共价结合的文献报道的RSK2抑制剂吡咯并嘧啶氰基丙烯酰胺类化合物25形成的共晶晶体结构。
结构描述项：配体结合形式为(E)-3-(3-(7H-吡咯并[2,3-d]嘧啶-4-基)苯基)-2-氰基丙烯酰胺，共晶体系中含有草氨酸（OXAMIC ACID），对应激酶为核糖体蛋白S6激酶α5（Ribosomal protein S6 kinase alpha-5）
作者：Yano, J.K、Abendroth, J、Hall, A.
提交日期：2022-04-14
发布日期：2022-08-31
最后修改日期：2024-10-30
实验方法：X射线衍射（X-RAY DIFFRACTION），解析分辨率为2.6 Å
引用文献：《新型氯嘧啶类MSK1激酶共价抑制剂系列的发现与表征》，发表于《ACS药物化学快报》2022年第13卷。